3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid

C10H13F5O5 — CID 89339618

IUPAC3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(F)(F)CC(OC(C)(CC(=O)O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F5O5/c1-8(4-6(16)17,10(13,14)15)20-5(7(18)19)3-9(2,11)12/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHHNQLQNIIXQVSD-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.30
Rot. Bonds7

About 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid

3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 89339618) has the molecular formula C10H13F5O5 and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID89339618
Molecular FormulaC10H13F5O5
Molecular Weight308.20 g/mol
Exact Mass308.07
IUPAC Name3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(F)(F)CC(OC(C)(CC(=O)O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F5O5/c1-8(4-6(16)17,10(13,14)15)20-5(7(18)19)3-9(2,11)12/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHHNQLQNIIXQVSD-UHFFFAOYSA-N
XLogP2.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid (CID 89339618) is 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid is CC(F)(F)CC(OC(C)(CC(=O)O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is HHNQLQNIIXQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O5/c1-8(4-6(16)17,10(13,14)15)20-5(7(18)19)3-9(2,11)12/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid?
3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 308.20 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 89339618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).